2-amino-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 491078
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(C(=O)NC(Cc2ncccc2C)C)cc(n1)C(C)C)N
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C17H23N5O/c1-10(2)13-9-15(22-17(18)21-13)16(23)20-12(4)8-14-11(3)6-5-7-19-14/h5-7,9-10,12H,8H2,1-4H3,(H,20,23)(H2,18,21,22)
• InChIKey: JFDJBZCNJWSCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.240572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.360149
• LogD (pH = 7.4): 2.4880142
• Log P: 2.4899364
• 摩尔折射率: 90.8576 cm^3
• 极化性: 33.951645 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.08
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5